Vibrational (FT-IR and FT-Raman), NMR and quantum chemical investigations on 7-Methylcoumarin

Year 2020, Volume: 2 Issue: 2, 51 - 64, 31.12.2020

Yusuf Erdoğdu , Ömer Dereli , Ebru Karakaş Sarıkaya

Abstract

In this article, the vibrational spectra of 7-Methylcoumarin were reported and discussed. The Infrared and Raman spectra of 7-Methylcoumarin in solid state were recorded in the region 4000-400 cm-1 and 3500-50 cm-1, respectively. The ground state spectroscopic and structural data of 7-Methylcoumarin were calculated utilizing Density Functional Theory (DFT) employing B3LYP functional that contains 6-311++G(d,p) and cc-pVDZ basis sets. After than the geometry optimization was performed, the vibrational frequencies were calculated. Furthermore, the total energy distribution (TED) of the vibration mode was determined based on the fundamental vibrational modes. These calculations were performed with PQS program using scaled quantum mechanics (SQM) method.

Keywords

7-Methylcoumarin, DFT, FT-IR and FT-Raman, Molecular Structure and Vibrational spectra

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